5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 674009
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)Cc1cscc1
• InChI: InChI=1S/C20H21N5OS/c1-13-6-17-19(7-14(13)2)25(12-21-17)10-16-8-18(23-22-16)20(26)24(3)9-15-4-5-27-11-15/h4-8,11-12H,9-10H2,1-3H3,(H,22,23)
• InChIKey: JQWAYUORXACIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-methyl-N-(3-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0600812
• LogD (pH = 7.4): 3.6202292
• Log P: 3.647439
• 摩尔折射率: 108.3433 cm^3
• 极化性: 41.094124 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.63
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5